2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 469904
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCCc1nc2c([nH]1)c(ccc2)C
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C18H26N8O/c1-12(2)25(4)10-16-22-23-24-26(16)11-17(27)19-9-8-15-20-14-7-5-6-13(3)18(14)21-15/h5-7,12H,8-11H2,1-4H3,(H,19,27)(H,20,21)
• InChIKey: SNZLLPIOZSAPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.187844
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.72005486
• LogD (pH = 7.4): 0.8019738
• Log P: 0.8697066
• 摩尔折射率: 115.9659 cm^3
• 极化性: 40.371742 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.87
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 7